3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylic acid

C15H23N3O6 — CID 68667002

IUPAC3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylic acid
SMILESCc1cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn1C(=O)O
InChIInChI=1S/C15H23N3O6/c1-9-8-10(16-18(9)11(19)20)17(12(21)23-14(2,3)4)13(22)24-15(5,6)7/h8H,1-7H3,(H,19,20)
InChIKeyJUMUNAJJWXLBRT-UHFFFAOYSA-N
MW341.36 g/mol
LogP3.39
Rot. Bonds1

About 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylic acid

3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylic acid (PubChem CID 68667002) has the molecular formula C15H23N3O6 and a molecular weight of 341.36 g/mol. Its IUPAC name is 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylic acid.

Molecular Properties

Compound Name3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylic acid
PubChem CID68667002
Molecular FormulaC15H23N3O6
Molecular Weight341.36 g/mol
Exact Mass341.16
IUPAC Name3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylic acid
SMILESCc1cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn1C(=O)O
InChIInChI=1S/C15H23N3O6/c1-9-8-10(16-18(9)11(19)20)17(12(21)23-14(2,3)4)13(22)24-15(5,6)7/h8H,1-7H3,(H,19,20)
InChIKeyJUMUNAJJWXLBRT-UHFFFAOYSA-N
XLogP3.39
TPSA110.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylic acid?
The IUPAC name of 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylic acid (CID 68667002) is 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylic acid.
What is the SMILES notation for 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylic acid?
The canonical SMILES for 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylic acid is Cc1cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn1C(=O)O.
What is the InChIKey of 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylic acid?
The InChIKey is JUMUNAJJWXLBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O6/c1-9-8-10(16-18(9)11(19)20)17(12(21)23-14(2,3)4)13(22)24-15(5,6)7/h8H,1-7H3,(H,19,20).
What are the key properties of 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylic acid?
3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylic acid has a molecular weight of 341.36 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylic acid is sourced from PubChem (CID 68667002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).